4-fluoro-N-(3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-oxopropyl)benzamide

• ChemBase编号: 861862
• 分子式: C19H23FN4O4
• 平均质量: 390.4087232
• 单一同位素质量: 390.17033346
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)CCNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN1C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O4/c1-27-12-9-16-22-19(28-23-16)15-3-2-11-24(15)17(25)8-10-21-18(26)13-4-6-14(20)7-5-13/h4-7,15H,2-3,8-12H2,1H3,(H,21,26)
• InChIKey: YUBCIJPHELFFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-oxopropyl)benzamide
• IUPAC传统名: 4-fluoro-N-(3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-oxopropyl)benzamide
• 别名: 4-fluoro-N-(3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2633097
• LogD (pH = 7.4): 1.26331
• Log P: 1.26331
• 摩尔折射率: 100.2683 cm^3
• 极化性: 37.19717 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.17
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8